CALCULATION OF SOLVATION FREE ENERGIES OF AMINES

在各种结合自由能的计算中， 主客体亲和力一个重要的问题是溶剂化自由能 主人和客人。 预测的结合自由能受到很大影响 使用的溶剂化模型。 精确溶剂化模型的发展 因此这是我们获得精确结合自由能的必要步骤 计算。 研究无溶剂化的典型模型体系 能量是胺，因为它们很难再生， 溶剂化 我们决定利用这些结果来研究胺的溶剂化作用 最新的从头计算和我们最新的力场 包括孤对和极化率。 这些 模拟将作为对我们新力场的测试 分子 计算机图形实验室的图形用于检查 水箱的结构，胺水的正确几何形状 络合物和氢键，并检查胺键的收缩 在自由能扰动下。

In various free energy of binding calculations used to estimate host-guest affinities an important issue is solvation free energy of the host and guest. Predicted binding free energy is greatly affected by solvation model used. Development of accurate solvation model is therefore a necessary step on our way to accurate binding free energy calculations. A typical model systems used to study solvation free energies are amines because of their hard to reproduce anomalous solvation. We decided to study solvation of amines using the results of some most recent ab initio calculations and our newest force field under development including lone pairs and polarizabilities. These simulations will serve as a test of our new force field. Molecular graphics at the Computer Graphics Laboratory is used to check the structure of the water box, the correct geometry of amine-water complexes and hydrogen bonds, and to check shrinking of amine bonds during free energy perturbation.